1-chloro-3-(triphenyl-$l^{5}-phosphanylidene)propan-2-one

• ChemBase ID: 74854
• Molecular Formular: C21H18ClOP
• Molecular Mass: 352.793781
• Monoisotopic Mass: 352.07837951
• SMILES: P(=CC(=O)CCl)(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: ClCC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H18ClOP/c22-16-18(23)17-24(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17H,16H2
• InChIKey: NYAMPFDYTBDISG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(triphenyl-$l^{5}-phosphanylidene)propan-2-one
• IUPAC Traditional name: 1-chloro-3-(triphenyl-$l^{5}-phosphanylidene)propan-2-one
• Synonyms: 3-Chloro-2-oxopropylidene triphenylphosphorane

Database IDs

• CAS Number: 13605-66-8
• MDL Number: MFCD04038921
• PubChem SID: 162039772
• PubChem CID: 287004

CALCULATED PROPERTIES

• Acid pKa: 16.513697
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.3022
• LogD (pH = 7.4): 6.3022
• Log P: 6.3022
• Molar Refractivity: 101.9843 cm^3
• Polarizability: 39.88054 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant